# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 01:34:12 2020
#   Inital geometry file: a 36 line input string
#   Ligand name: 2-nitrothiophene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [O-][N+](=O)c1sccc1
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 265  265  '2-nitrothiophene         '  ligand  11  8  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_265
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 265  CAE  C  CR15   0  -0.201  -0.4879  -1.4519   0.0411
 265  CAC  C  CR15   0  -0.173  -1.8861  -1.2659   0.0234
 265  CAD  C  CR15   0  -0.439  -2.2390   0.0551   0.0119
 265  SAF  S  S2     0   0.305  -0.8937   1.1006   0.0224
 265  CAG  C  CR5    0   0.002   0.1622  -0.2510   0.0426
 265  NAH  N  N      1   0.361   1.5640  -0.0403   0.0581
 265  OAB  O  O     -1  -0.388   2.2883  -1.0087   0.0709
 265  OAA  O  O      0  -0.393   1.9490   1.1102   0.0572
 265  HAE  H  HCR5   0   0.311   0.0036  -2.4134   0.0537
 265  HAC  H  HCR5   0   0.293  -2.6024  -2.0731   0.0188
 265  HAD  H  HCR5   0   0.322  -3.2365   0.4674  -0.0027

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 265  CAE  CAC  aromatic  1.411  0.020  1.411
 265  CAE  CAG  aromatic  1.366  0.020  1.366
 265  CAC  CAD  aromatic  1.367  0.020  1.367
 265  CAD  SAF  aromatic  1.704  0.020  1.704
 265  SAF  CAG  aromatic  1.715  0.020  1.715
 265  CAG  NAH  single    1.418  0.020  1.418
 265  NAH  OAB  single    1.209  0.020  1.209
 265  NAH  OAA  double    1.213  0.020  1.213
 265  CAE  HAE  single    0.930  0.020  1.080
 265  CAC  HAC  single    0.930  0.020  1.080
 265  CAD  HAD  single    0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 265  HAE  CAE  CAG  124.49  3.000
 265  HAE  CAE  CAC  124.66  3.000
 265  CAG  CAE  CAC  110.85  3.000
 265  HAC  CAC  CAD  123.45  3.000
 265  HAC  CAC  CAE  124.01  3.000
 265  CAD  CAC  CAE  112.54  3.000
 265  HAD  CAD  SAF  119.69  3.000
 265  HAD  CAD  CAC  127.41  3.000
 265  SAF  CAD  CAC  112.89  3.000
 265  CAG  SAF  CAD   90.15  3.000
 265  NAH  CAG  SAF  119.45  3.000
 265  NAH  CAG  CAE  126.97  3.000
 265  SAF  CAG  CAE  113.57  3.000
 265  OAA  NAH  OAB  124.71  3.000
 265  OAA  NAH  CAG  117.04  3.000
 265  OAB  NAH  CAG  118.25  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 265  CONST_01  SAF  CAD  CAC  CAE    0.00  0.0  0
 265  CONST_02  CAD  SAF  CAG  CAE    0.00  0.0  0
 265  CONST_03  SAF  CAG  CAE  CAC    0.00  0.0  0
 265  CONST_04  CAG  SAF  CAD  CAC    0.00  0.0  0
 265  CONST_05  CAG  CAE  CAC  CAD    0.00  0.0  0
 265  CONST_06  NAH  CAG  CAE  CAC  180.00  0.0  0
 265  CONST_07  NAH  CAG  SAF  CAD  180.00  0.0  0
 265  CONST_08  HAD  CAD  CAC  CAE  180.00  0.0  0
 265  CONST_09  HAE  CAE  CAC  CAD  180.00  0.0  0
 265  CONST_10  HAC  CAC  CAD  SAF  180.00  0.0  0
 265  CONST_11  OAB  NAH  CAG  CAE    0.00  0.0  0
 265  CONST_12  OAA  NAH  CAG  CAE  180.00  0.0  0
 265  CONST_13  OAB  NAH  CAG  SAF  180.00  0.0  0
 265  CONST_14  OAA  NAH  CAG  SAF    0.00  0.0  0

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 265  plan-1  CAE  0.020
 265  plan-1  CAC  0.020
 265  plan-1  CAD  0.020
 265  plan-1  SAF  0.020
 265  plan-1  CAG  0.020
 265  plan-1  NAH  0.020
 265  plan-1  HAE  0.020
 265  plan-1  HAC  0.020
 265  plan-1  HAD  0.020
 265  plan-2  CAG  0.020
 265  plan-2  NAH  0.020
 265  plan-2  OAB  0.020
 265  plan-2  OAA  0.020

